[3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

C34H29BBr2N2O8 — CID 4671978

About [3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

[3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 4671978) has the molecular formula C34H29BBr2N2O8 and a molecular weight of 764.23 g/mol. Its IUPAC name is [3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 4671978
• Molecular Formula: C34H29BBr2N2O8
• Molecular Weight: 764.23 g/mol
• Exact Mass: 762.04
• IUPAC Name: [3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c(Br)c(Br)c1O
• InChI: InChI=1S/C34H29BBr2N2O8/c1-34-23(31(42)39(33(34)44)17-8-4-3-5-9-17)14-21-19(26(34)22-15-24(47-2)29(40)28(37)27(22)36)11-12-20-25(21)32(43)38(30(20)41)18-10-6-7-16(13-18)35(45)46/h3-11,13,15,20-21,23,25-26,40,45-46H,12,14H2,1-2H3
• InChIKey: SXFCGFUBLATKAQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 144.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.23
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (CID 4671978) is [3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is COc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c(Br)c(Br)c1O.

What is the InChIKey of [3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The InChIKey is SXFCGFUBLATKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BBr2N2O8/c1-34-23(31(42)39(33(34)44)17-8-4-3-5-9-17)14-21-19(26(34)22-15-24(47-2)29(40)28(37)27(22)36)11-12-20-25(21)32(43)38(30(20)41)18-10-6-7-16(13-18)35(45)46/h3-11,13,15,20-21,23,25-26,40,45-46H,12,14H2,1-2H3.

What are the key properties of [3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

[3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 764.23 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 4671978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).